(2r)-2-{n-[(1r)-1-(n-{(1s,4s,7s,17s,19s,8r,11r,14r)-4-[3-(amidinoamino)propyl]-19-hydroxy-14-[(4-hydroxyphenyl)methyl]-8-methyl-11-(methylethyl)-17-(2-methylpropyl)-3,6,10,13,16,22-hexaoxo-9-oxa-2,5,12,15,18-pentaazabicyclo[16.3.1]docos-7-yl}carbamoyl)-3-methylbutyl]carbamoyl}-2-hydroxyethyl hydroxysulfonate

Structural Information

Molecular Formula

C₄₄H₇₀N₁₀O₁₆S

SMILES

C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@@H](N(C2=O)[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O1)C(C)C)CC3=CC=C(C=C3)O)CC(C)C)O)CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](COS(=O)(=O)O)O

InChI

InChI=1S/C44H70N10O16S/c1-21(2)17-29(51-40(62)32(56)20-69-71(66,67)68)37(59)53-35-24(7)70-43(65)34(23(5)6)52-38(60)30(19-25-10-12-26(55)13-11-25)50-39(61)31(18-22(3)4)54-33(57)15-14-28(42(54)64)49-36(58)27(48-41(35)63)9-8-16-47-44(45)46/h10-13,21-24,27-35,55-57H,8-9,14-20H2,1-7H3,(H,48,63)(H,49,58)(H,50,61)(H,51,62)(H,52,60)(H,53,59)(H4,45,46,47)(H,66,67,68)/t24-,27+,28+,29-,30-,31+,32-,33+,34-,35+/m1/s1

InChIKey

KGBCMUPMEWCQOQ-LMWGWEQXSA-N

Compound name

[(2R)-3-[[(2R)-1-[[(2S,5R,8R,11R,12S,15S,18S,21S)-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-11-methyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate

Related CIDs

• CID 478378